(3aS,9aS,9bR)-2-[2-[(2S)-oxolan-2-yl]ethylsulfonyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine

C16H28N2O3S — CID 97080599

IUPAC(3aS,9aS,9bR)-2-[2-[(2S)-oxolan-2-yl]ethylsulfonyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine
SMILESO=S(=O)(CC[C@@H]1CCCO1)N1C[C@@H]2CN3CCCC[C@H]3[C@H]2C1
InChIInChI=1S/C16H28N2O3S/c19-22(20,9-6-14-4-3-8-21-14)18-11-13-10-17-7-2-1-5-16(17)15(13)12-18/h13-16H,1-12H2/t13-,14-,15-,16-/m0/s1
InChIKeyHWMJCSSMICMAJL-VGWMRTNUSA-N
MW328.48 g/mol
LogP1.30
Rot. Bonds4

About (3aS,9aS,9bR)-2-[2-[(2S)-oxolan-2-yl]ethylsulfonyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine

(3aS,9aS,9bR)-2-[2-[(2S)-oxolan-2-yl]ethylsulfonyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine (PubChem CID 97080599) has the molecular formula C16H28N2O3S and a molecular weight of 328.48 g/mol. Its IUPAC name is (3aS,9aS,9bR)-2-[2-[(2S)-oxolan-2-yl]ethylsulfonyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine.

Molecular Properties

Compound Name(3aS,9aS,9bR)-2-[2-[(2S)-oxolan-2-yl]ethylsulfonyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine
PubChem CID97080599
Molecular FormulaC16H28N2O3S
Molecular Weight328.48 g/mol
Exact Mass328.18
IUPAC Name(3aS,9aS,9bR)-2-[2-[(2S)-oxolan-2-yl]ethylsulfonyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine
SMILESO=S(=O)(CC[C@@H]1CCCO1)N1C[C@@H]2CN3CCCC[C@H]3[C@H]2C1
InChIInChI=1S/C16H28N2O3S/c19-22(20,9-6-14-4-3-8-21-14)18-11-13-10-17-7-2-1-5-16(17)15(13)12-18/h13-16H,1-12H2/t13-,14-,15-,16-/m0/s1
InChIKeyHWMJCSSMICMAJL-VGWMRTNUSA-N
XLogP1.30
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,9aS,9bR)-2-[2-[(2S)-oxolan-2-yl]ethylsulfonyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine with MolForge

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Related Compounds

(3S)-1-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]-3-piperidin-1-ylpiperidine
CID 100897842
N,N-dimethyl-2-[1-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]piperidin-4-yl]ethanamine
CID 97339756
(3S)-3-(4-fluorophenyl)-1-[2-[(2S)-oxolan-2-yl]ethylsulfonyl]pyrrolidine
CID 97226472
N-[1-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]piperidin-4-yl]thiophene-2-sulfonamide
CID 96539853
2-(oxolan-2-yl)ethanesulfonyl chloride
CID 65158435
2-[(2S)-oxolan-2-yl]ethanesulfonyl chloride
CID 98112256
2-(2-tert-butylsulfonylethyl)oxolane
CID 59159510
(2R)-2-(1-ethylpyrazol-4-yl)-4-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]morpholine
CID 129430932
2-[(2R)-1-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]pyrrolidin-2-yl]-1H-pyrrole
CID 100865829
1-(oxolan-2-ylmethylsulfonyl)pyrrolidin-3-ol
CID 63247301
4-[1-[2-(oxolan-2-yl)ethylsulfonyl]pyrrolidin-2-yl]pyridine
CID 71918697
(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]pyrrolidin-3-ol
CID 129328010

Frequently Asked Questions

What is the IUPAC name of (3aS,9aS,9bR)-2-[2-[(2S)-oxolan-2-yl]ethylsulfonyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine?
The IUPAC name of (3aS,9aS,9bR)-2-[2-[(2S)-oxolan-2-yl]ethylsulfonyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine (CID 97080599) is (3aS,9aS,9bR)-2-[2-[(2S)-oxolan-2-yl]ethylsulfonyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine.
What is the SMILES notation for (3aS,9aS,9bR)-2-[2-[(2S)-oxolan-2-yl]ethylsulfonyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine?
The canonical SMILES for (3aS,9aS,9bR)-2-[2-[(2S)-oxolan-2-yl]ethylsulfonyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine is O=S(=O)(CC[C@@H]1CCCO1)N1C[C@@H]2CN3CCCC[C@H]3[C@H]2C1.
What is the InChIKey of (3aS,9aS,9bR)-2-[2-[(2S)-oxolan-2-yl]ethylsulfonyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine?
The InChIKey is HWMJCSSMICMAJL-VGWMRTNUSA-N. The full InChI is InChI=1S/C16H28N2O3S/c19-22(20,9-6-14-4-3-8-21-14)18-11-13-10-17-7-2-1-5-16(17)15(13)12-18/h13-16H,1-12H2/t13-,14-,15-,16-/m0/s1.
What are the key properties of (3aS,9aS,9bR)-2-[2-[(2S)-oxolan-2-yl]ethylsulfonyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine?
(3aS,9aS,9bR)-2-[2-[(2S)-oxolan-2-yl]ethylsulfonyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine has a molecular weight of 328.48 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS,9bR)-2-[2-[(2S)-oxolan-2-yl]ethylsulfonyl]-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizine is sourced from PubChem (CID 97080599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).